1-chloro-2,4,5,6-tetrafluoro-3-(trifluoromethyl)benzene

• ChemBase ID: 94566
• Molecular Formular: C7ClF7
• Molecular Mass: 252.5167224
• Monoisotopic Mass: 251.95767522
• SMILES: Clc1c(c(c(c(c1F)C(F)(F)F)F)F)F
• Canonical SMILES: Fc1c(F)c(F)c(c(c1Cl)F)C(F)(F)F
• InChI: InChI=1S/C7ClF7/c8-2-3(9)1(7(13,14)15)4(10)6(12)5(2)11
• InChIKey: WFPMVEWSBGBVKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2,4,5,6-tetrafluoro-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-2,4,5,6-tetrafluoro-3-(trifluoromethyl)benzene
• Synonyms: 3-Chloro-2,4,5,6-tetrafluorobenzotrifluoride

Database IDs

• CAS Number: 4284-09-7
• MDL Number: MFCD03094143
• PubChem SID: 162081220
• PubChem CID: 2778195

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0259466
• LogD (pH = 7.4): 4.0259466
• Log P: 4.0259466
• Molar Refractivity: 37.7021 cm^3
• Polarizability: 13.524264 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant